(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide

C36H45N3O8 — CID 124861951

About (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 124861951) has the molecular formula C36H45N3O8 and a molecular weight of 647.77 g/mol. Its IUPAC name is (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
• PubChem CID: 124861951
• Molecular Formula: C36H45N3O8
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.32
• IUPAC Name: (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
• SMILES: COc1ccc(CCNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC
• InChI: InChI=1S/C36H45N3O8/c1-20(2)33(36(42)37-16-15-22-9-14-29(43-4)30(17-22)44-5)39-27-13-11-24-25(19-28(27)41)26(38-21(3)40)12-10-23-18-31(45-6)34(46-7)35(47-8)32(23)24/h9,11,13-14,17-20,26,33H,10,12,15-16H2,1-8H3,(H,37,42)(H,38,40)(H,39,41)/t26-,33+/m1/s1
• InChIKey: KKIIFBJNQDMZFE-NYFMKLKXSA-N
• XLogP: 4.68
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide (CID 124861951) is (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide is COc1ccc(CCNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC.

What is the InChIKey of (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?

The InChIKey is KKIIFBJNQDMZFE-NYFMKLKXSA-N. The full InChI is InChI=1S/C36H45N3O8/c1-20(2)33(36(42)37-16-15-22-9-14-29(43-4)30(17-22)44-5)39-27-13-11-24-25(19-28(27)41)26(38-21(3)40)12-10-23-18-31(45-6)34(46-7)35(47-8)32(23)24/h9,11,13-14,17-20,26,33H,10,12,15-16H2,1-8H3,(H,37,42)(H,38,40)(H,39,41)/t26-,33+/m1/s1.

What are the key properties of (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide?

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 647.77 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 124861951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).